Results 171 to 180 of about 30,551 (247)

Dual modification to stabilize Non-IPR C72 fullerene: A new theoretical strategy

Journal of Molecular Graphics and Modelling, 2022
The stabilization of non-IPR fullerenes for their isolation and characterization is an area of recent interest. In the present study, we have explored the stabilization techniques of C72 isomers via endo and exo-modifications and finally approached dual modification.
Soumadip, Banerjee, Tamalika, Ash, Tanay, Debnath, Abhijit K, Das   +3 more
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First-principles calculations to investigate thermodynamic, mechanical and electronic properties of Penta-C72 carbon under pressure effect

Molecular Physics
The current work explores the mechanical characteristics, band structure modifications, elastic constant changes, and anisotropy of the carbon allotrope Penta-C72 at high pressure. First-principles simulations were used to analyse the structural features,
P. Arjun, V. Nagarajan, R. Chandiramouli
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C72: A novel low energy and direct band gap carbon phase

Physics Letters A, 2020
Abstract A novel carbon phase C72 was predicted by using recently developed particle-swarm optimization method on crystal structural search. The structure, mechanical, and electronic properties of the predicted C72 were investigated by performing the first-principles calculations based on density functional theory in this work.
Jian-Li Ma, Dan-Li Song, Yi-Long Wu, Zhi-Fen Fu, Jian-Ping Zhou, Peng Liu, Xuan-min Zhu, Qun Wei   +7 more
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Mg@C72 MNDO/d evaluation of the isomeric composition

Journal of Molecular Graphics and Modelling, 2001
Temperature development of the relative stabilities of isomers of Mg@C72 (which has not yet been isolated) is computed using the recently introduced MNDO/d method. Four isomers originally considered for the Ca@C72 case are treated: one isolated-pentagon-rule (IPR) structure, two structures with a pair of adjacent pentagons, and one cage with a heptagon.
Zdeněk Slanina, Xiang Zhao, Xavier Grabuleda, Masaki Ozawa, Filip Uhlı́k, Petko M. Ivanov, Kaoru Kobayashi, Shigeru Nagase   +7 more
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Experimental and Theoretical Investigation on the Molecular Structures of  Pr@C72, Pr2@C72  and and Their Functionalized Adducts

ECS Meeting Abstracts, 2017
A novel Pr-based mono-metallofullerene derivative, Pr@C72(C6H3Cl2), was successfully prepared and isolated and its molecular structure was verified as Pr@C2(10612)-C72(C6H3Cl2) by combined UV-visible-near-infrared absorption spectroscopy and quantum mechanics characterization, as well as a comparison with the structurally characterized analogue La ...
Yanli Zhao, Haitao Yu, Yongfu Lian
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Structure, bonding, and energetics of C72− isomers

The Journal of Chemical Physics, 1998
Several isomers of C72− were studied with electron correlation methods and augmented, correlation-consistent basis sets. All are thermodynamically stable with respect to dissociation into C5− and C2− anions. Isomerization energies are less than 5 kcal/mol at the highest level of theory.
O. Dolgounitcheva, V. G. Zakrzewski, J. V. Ortiz   +2 more
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Investigation of catalytic activity of metal doped nanocages (Ni-C72 and Ni-Al36P36) for ozone decomposition to oxygen molecules

Journal of Molecular Modeling, 2023
Alaa DHARI JAWAD Al- Bayati, F. Al-dolaimy, Khalid Mujasam Batoo, Sajjad Hussain, Murtadha Sabah Al-Iessa, Russul Thabit, Fadhil A. Rasen, Qusay Husam Aziz, Maher M. Jwaid, Ahmed R. Alawady, Ali Hashiem Alsaalamy   +10 more
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The geometry of large fullerene cages: C72 to C102

The Journal of Chemical Physics, 1993
Combining an efficient simulated annealing scheme for generating closed, hollow, spheroidal cage structures with a tight-binding molecular-dynamics method for energy optimization, the ground-state structure of every even-numbered carbon fullerene from C72 to C102 is determined.
Zhang, Bulin, Wang, Caizhuang, Ho, Kaiming, Xu, Chunhui, Chan, Che Ting   +4 more
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Missing metallofullerene Yb@C72: A density functional theory survey

Chemical Physics, 2013
Abstract With density functional theory calculations, Yb@C 72 isomers are determined to utilize two fullerene cages violating the isolated pentagon rule. Both endohedral fullerenes show high thermodynamic stability in fullerene formation temperature region.
Tao Yang, Xiang Zhao
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Energy spectrum and spectrum of optical absorption of endohedral fullerene Ca@C72

The Physics of Metals and Metallography, 2014
The energy spectrum of the fullerene C72 has been calculated in terms of the Shubin-Vonsovskii-Hubbard model. Based on this spectrum, the spectrum of the optical absorption of the endohedral fullerene Ca@C72 has been calculated. The spectrum of the optical absorption agrees well with the experimental data. This suggests that all absorption bands in the
A. I. Murzashev, T. E. Nazarova
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